A1I4O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | S03 | doub | 1.42Å | 1.46Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C08 | S07 | sing | 1.81Å | 1.81Å | |
| C05 | N06 | sing | 1.47Å | 1.45Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| S03 | O21 | doub | 1.42Å | 1.46Å | |
| S03 | N04 | sing | 1.66Å | 1.70Å | |
| S03 | C02 | sing | 1.81Å | 1.81Å | |
| N06 | S07 | sing | 1.66Å | 1.71Å | |
| N06 | C12 | sing | 1.47Å | 1.45Å | |
| N04 | C19 | sing | 1.47Å | 1.45Å | |
| S07 | O10 | doub | 1.42Å | 1.46Å | |
| S07 | O11 | doub | 1.42Å | 1.46Å | |
| C12 | N13 | sing | 1.47Å | 1.45Å | |
| C19 | N13 | sing | 1.47Å | 1.45Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| N13 | S14 | sing | 1.66Å | 1.71Å | |
| S14 | O18 | doub | 1.42Å | 1.46Å | |
| S14 | C15 | sing | 1.81Å | 1.81Å | |
| S14 | O17 | doub | 1.42Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | CL1 | sing | 1.80Å | 1.80Å | |
| C01 | CL3 | sing | 1.80Å | 1.98Å | |
| C09 | CL2 | sing | 1.80Å | 1.75Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | S03 | O21 | 101.3° | 121.0° |
| O20 | S03 | N04 | 110.7° | 104.2° |
| O20 | S03 | C02 | 112.1° | 110.6° |
| C09 | C08 | S07 | 109.2° | 109.5° |
| C09 | C08 | H15 | 109.6° | 109.5° |
| C09 | C08 | H16 | 109.5° | 109.5° |
| C08 | C09 | H17 | 115.6° | 109.4° |
| C08 | C09 | H18 | 115.6° | 109.4° |
| C08 | C09 | CL2 | 83.2° | 109.5° |
| C08 | S07 | N06 | 109.7° | 104.5° |
| C08 | S07 | O10 | 111.3° | 110.5° |
| C08 | S07 | O11 | 111.1° | 110.6° |
| S07 | C08 | H15 | 109.5° | 109.4° |
| S07 | C08 | H16 | 109.5° | 109.5° |
| N06 | C05 | N04 | 110.8° | 108.1° |
| C05 | N06 | S07 | 119.0° | 120.9° |
| C05 | N06 | C12 | 108.6° | 118.2° |
| N06 | C05 | H13 | 109.1° | 109.7° |
| N06 | C05 | H14 | 109.1° | 109.7° |
| C05 | N04 | S03 | 122.9° | 120.9° |
| C05 | N04 | C19 | 113.5° | 118.3° |
| N04 | C05 | H13 | 109.1° | 109.8° |
| N04 | C05 | H14 | 109.1° | 109.7° |
| O21 | S03 | N04 | 111.5° | 104.3° |
| O21 | S03 | C02 | 111.5° | 110.6° |
| N04 | S03 | C02 | 109.5° | 104.5° |
| S03 | N04 | C19 | 122.8° | 120.9° |
| S03 | C02 | C01 | 108.7° | 109.5° |
| S03 | C02 | H11 | 109.7° | 109.5° |
| S03 | C02 | H12 | 109.6° | 109.5° |
| S07 | N06 | C12 | 119.3° | 120.9° |
| N06 | S07 | O10 | 111.6° | 104.3° |
| N06 | S07 | O11 | 111.6° | 104.3° |
| N06 | C12 | N13 | 112.3° | 108.1° |
| N06 | C12 | H1 | 108.8° | 109.8° |
| N06 | C12 | H2 | 108.8° | 109.8° |
| N04 | C19 | N13 | 113.1° | 108.1° |
| N04 | C19 | H20 | 108.5° | 109.7° |
| N04 | C19 | H21 | 108.5° | 109.8° |
| O10 | S07 | O11 | 101.4° | 121.0° |
| C12 | N13 | C19 | 111.3° | 118.3° |
| C12 | N13 | S14 | 120.7° | 120.8° |
| N13 | C12 | H1 | 108.8° | 109.8° |
| N13 | C12 | H2 | 108.8° | 109.7° |
| C19 | N13 | S14 | 122.2° | 120.9° |
| N13 | C19 | H20 | 108.6° | 109.8° |
| N13 | C19 | H21 | 108.6° | 109.7° |
| C02 | C01 | H8 | 118.4° | 109.5° |
| C02 | C01 | H9 | 118.4° | 109.5° |
| C01 | C02 | H11 | 109.7° | 109.5° |
| C01 | C02 | H12 | 109.7° | 109.5° |
| C02 | C01 | CL3 | 69.2° | 109.5° |
| N13 | S14 | O18 | 111.2° | 104.2° |
| N13 | S14 | C15 | 111.4° | 104.4° |
| N13 | S14 | O17 | 110.7° | 104.3° |
| O18 | S14 | C15 | 111.3° | 110.5° |
| O18 | S14 | O17 | 101.2° | 121.1° |
| C15 | S14 | O17 | 110.7° | 110.6° |
| S14 | C15 | C16 | 109.6° | 109.5° |
| S14 | C15 | H3 | 109.4° | 109.5° |
| S14 | C15 | H4 | 109.4° | 109.5° |
| C16 | C15 | H3 | 109.4° | 109.5° |
| C16 | C15 | H4 | 109.4° | 109.5° |
| C15 | C16 | H5 | 110.2° | 109.5° |
| C15 | C16 | H6 | 110.2° | 109.5° |
| C15 | C16 | CL1 | 106.5° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.7° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H5 | C16 | CL1 | 110.2° | 109.4° |
| H6 | C16 | CL1 | 110.2° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | CL3 | 118.4° | 109.5° |
| H9 | C01 | CL3 | 118.4° | 109.5° |
| H11 | C02 | H12 | 109.5° | 109.4° |
| H13 | C05 | H14 | 109.5° | 109.8° |
| H15 | C08 | H16 | 109.5° | 109.4° |
| H17 | C09 | H18 | 109.5° | 109.5° |
| H17 | C09 | CL2 | 115.6° | 109.5° |
| H18 | C09 | CL2 | 115.6° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | S03 | N04 | C05 | 15.9° | 26.1° |
| O20 | S03 | O21 | N04 | 117.8° | 116.7° |
| O20 | S03 | O21 | C02 | 119.5° | 131.6° |
| O20 | S03 | N04 | C02 | 124.1° | 116.1° |
| O20 | S03 | N04 | C19 | 153.2° | 153.9° |
| O20 | S03 | C02 | C01 | 109.9° | 68.4° |
| O20 | S03 | C02 | H11 | 10.0° | 171.5° |
| O20 | S03 | C02 | H12 | 130.2° | 51.6° |
| C09 | C08 | S07 | H15 | 120.0° | 120.0° |
| C09 | C08 | S07 | H16 | 120.0° | 120.0° |
| C09 | C08 | S07 | N06 | 145.4° | 180.0° |
| C09 | C08 | S07 | O10 | 21.4° | 68.4° |
| C09 | C08 | S07 | O11 | 90.8° | 68.4° |
| C09 | C08 | H15 | H16 | 120.1° | 120.0° |
| C08 | C09 | H17 | H18 | 132.6° | 119.9° |
| C08 | C09 | H17 | CL2 | 94.8° | 120.0° |
| C08 | C09 | H18 | CL2 | 94.8° | 120.0° |
| C08 | S07 | N06 | C05 | 57.4° | 90.0° |
| C08 | S07 | N06 | O10 | 123.8° | 116.1° |
| C08 | S07 | N06 | O11 | 123.5° | 116.1° |
| C08 | S07 | N06 | C12 | 165.7° | 90.0° |
| C08 | S07 | O10 | O11 | 118.2° | 131.5° |
| S07 | C08 | H15 | H16 | 120.1° | 120.0° |
| S07 | C08 | C09 | H17 | 27.7° | 60.0° |
| S07 | C08 | C09 | H18 | 157.4° | 60.0° |
| S07 | C08 | C09 | CL2 | 87.5° | 180.0° |
| N06 | C05 | N04 | H13 | 120.2° | 119.6° |
| N06 | C05 | N04 | H14 | 120.2° | 119.6° |
| N06 | C05 | N04 | S03 | 136.0° | 130.3° |
| C05 | N06 | S07 | C12 | 136.8° | 180.0° |
| N06 | C05 | N04 | C19 | 53.9° | 49.7° |
| C05 | N06 | S07 | O10 | 178.7° | 26.0° |
| C05 | N06 | S07 | O11 | 66.1° | 153.9° |
| C05 | N06 | C12 | N13 | 60.4° | 49.6° |
| C05 | N06 | C12 | H1 | 179.3° | 169.3° |
| C05 | N06 | C12 | H2 | 60.1° | 70.0° |
| N06 | C05 | H13 | H14 | 119.4° | 120.6° |
| C05 | N04 | S03 | O21 | 127.9° | 153.9° |
| C05 | N04 | S03 | C19 | 169.1° | 180.0° |
| C05 | N04 | S03 | C02 | 108.2° | 90.0° |
| N04 | C05 | N06 | S07 | 82.2° | 130.3° |
| N04 | C05 | N06 | C12 | 58.7° | 49.7° |
| C05 | N04 | C19 | N13 | 48.3° | 49.7° |
| N04 | C05 | H13 | H14 | 119.4° | 120.7° |
| C05 | N04 | C19 | H20 | 72.3° | 70.0° |
| C05 | N04 | C19 | H21 | 168.8° | 169.4° |
| O21 | S03 | N04 | C02 | 123.9° | 116.1° |
| O21 | S03 | N04 | C19 | 41.2° | 26.1° |
| O21 | S03 | C02 | C01 | 2.9° | 68.4° |
| O21 | S03 | C02 | H11 | 122.8° | 51.7° |
| O21 | S03 | C02 | H12 | 117.0° | 171.6° |
| S03 | N04 | C19 | N13 | 141.7° | 130.3° |
| N04 | S03 | C02 | C01 | 126.8° | 180.0° |
| N04 | S03 | C02 | H11 | 113.3° | 59.9° |
| N04 | S03 | C02 | H12 | 6.9° | 60.0° |
| S03 | N04 | C05 | H13 | 103.8° | 10.7° |
| S03 | N04 | C05 | H14 | 15.9° | 110.1° |
| S03 | N04 | C19 | H20 | 97.8° | 110.1° |
| S03 | N04 | C19 | H21 | 21.1° | 10.6° |
| C02 | S03 | N04 | C19 | 82.7° | 90.0° |
| S03 | C02 | C01 | H11 | 119.9° | 120.1° |
| S03 | C02 | C01 | H12 | 119.9° | 120.0° |
| S03 | C02 | C01 | H8 | 56.2° | 60.0° |
| S03 | C02 | C01 | H9 | 80.1° | 59.9° |
| S03 | C02 | H11 | H12 | 120.3° | 120.0° |
| S03 | C02 | C01 | CL3 | 168.0° | 180.0° |
| N06 | S07 | O10 | O11 | 118.9° | 116.7° |
| S07 | N06 | C12 | N13 | 80.5° | 130.3° |
| S07 | N06 | C12 | H1 | 39.9° | 10.6° |
| S07 | N06 | C12 | H2 | 159.1° | 110.0° |
| S07 | N06 | C05 | H13 | 157.6° | 10.6° |
| S07 | N06 | C05 | H14 | 37.9° | 110.1° |
| N06 | S07 | C08 | H15 | 25.4° | 60.0° |
| N06 | S07 | C08 | H16 | 94.6° | 60.0° |
| C12 | N06 | S07 | O10 | 41.9° | 153.9° |
| C12 | N06 | S07 | O11 | 70.7° | 26.1° |
| N06 | C12 | N13 | H1 | 120.4° | 119.7° |
| N06 | C12 | N13 | H2 | 120.4° | 119.7° |
| N06 | C12 | N13 | C19 | 55.0° | 49.7° |
| N06 | C12 | N13 | S14 | 98.9° | 130.3° |
| N06 | C12 | H1 | H2 | 118.7° | 120.7° |
| C12 | N06 | C05 | H13 | 61.5° | 169.4° |
| C12 | N06 | C05 | H14 | 178.9° | 70.0° |
| N04 | C19 | N13 | C12 | 47.9° | 49.7° |
| N04 | C19 | N13 | H20 | 120.5° | 119.7° |
| N04 | C19 | N13 | H21 | 120.5° | 119.7° |
| N04 | C19 | N13 | S14 | 105.5° | 130.2° |
| C19 | N04 | C05 | H13 | 66.3° | 169.3° |
| C19 | N04 | C05 | H14 | 174.1° | 69.9° |
| N04 | C19 | H20 | H21 | 118.3° | 120.7° |
| O10 | S07 | C08 | H15 | 98.6° | 171.6° |
| O10 | S07 | C08 | H16 | 141.3° | 51.6° |
| O11 | S07 | C08 | H15 | 149.2° | 51.7° |
| O11 | S07 | C08 | H16 | 29.2° | 171.6° |
| C12 | N13 | C19 | S14 | 153.4° | 179.9° |
| C12 | N13 | S14 | O18 | 8.6° | 153.9° |
| C12 | N13 | S14 | C15 | 133.5° | 90.1° |
| C12 | N13 | S14 | O17 | 102.9° | 26.0° |
| N13 | C12 | H1 | H2 | 118.7° | 120.6° |
| C12 | N13 | C19 | H20 | 72.7° | 70.0° |
| C12 | N13 | C19 | H21 | 168.4° | 169.3° |
| C19 | N13 | S14 | O18 | 142.3° | 26.0° |
| C19 | N13 | S14 | C15 | 17.5° | 90.0° |
| C19 | N13 | S14 | O17 | 106.1° | 153.9° |
| C19 | N13 | C12 | H1 | 175.3° | 169.4° |
| C19 | N13 | C12 | H2 | 65.5° | 70.0° |
| N13 | C19 | H20 | H21 | 118.4° | 120.7° |
| C02 | C01 | H8 | H9 | 139.8° | 120.0° |
| C02 | C01 | H8 | CL3 | 80.4° | 120.0° |
| C02 | C01 | H9 | CL3 | 80.4° | 120.1° |
| C01 | C02 | H11 | H12 | 120.4° | 120.0° |
| N13 | S14 | O18 | C15 | 124.9° | 111.7° |
| N13 | S14 | O18 | O17 | 117.5° | 116.8° |
| N13 | S14 | C15 | O17 | 123.6° | 111.7° |
| N13 | S14 | C15 | C16 | 174.9° | 180.0° |
| S14 | N13 | C12 | H1 | 21.5° | 10.6° |
| S14 | N13 | C12 | H2 | 140.7° | 110.1° |
| N13 | S14 | C15 | H3 | 65.1° | 60.0° |
| N13 | S14 | C15 | H4 | 54.9° | 60.0° |
| S14 | N13 | C19 | H20 | 134.0° | 110.1° |
| S14 | N13 | C19 | H21 | 15.0° | 10.6° |
| O18 | S14 | C15 | O17 | 111.7° | 136.8° |
| O18 | S14 | C15 | C16 | 50.2° | 68.4° |
| O18 | S14 | C15 | H3 | 170.2° | 51.6° |
| O18 | S14 | C15 | H4 | 69.8° | 171.6° |
| S14 | C15 | C16 | H3 | 120.0° | 120.0° |
| S14 | C15 | C16 | H4 | 120.0° | 120.0° |
| S14 | C15 | H3 | H4 | 120.0° | 120.0° |
| S14 | C15 | C16 | H5 | 5.4° | 60.0° |
| S14 | C15 | C16 | H6 | 115.5° | 60.0° |
| S14 | C15 | C16 | CL1 | 125.0° | 180.0° |
| O17 | S14 | C15 | C16 | 61.5° | 68.4° |
| O17 | S14 | C15 | H3 | 58.5° | 171.6° |
| O17 | S14 | C15 | H4 | 178.5° | 51.7° |
| C16 | C15 | H3 | H4 | 120.0° | 120.0° |
| C15 | C16 | H5 | H6 | 121.4° | 120.0° |
| C15 | C16 | H5 | CL1 | 117.2° | 120.0° |
| C15 | C16 | H6 | CL1 | 117.3° | 120.1° |
| H3 | C15 | C16 | H5 | 125.4° | 60.0° |
| H3 | C15 | C16 | H6 | 4.5° | 180.0° |
| H3 | C15 | C16 | CL1 | 115.0° | 60.0° |
| H4 | C15 | C16 | H5 | 114.6° | 180.0° |
| H4 | C15 | C16 | H6 | 124.5° | 60.1° |
| H4 | C15 | C16 | CL1 | 5.0° | 60.0° |
| H5 | C16 | H6 | CL1 | 121.4° | 120.0° |
| H8 | C01 | H9 | CL3 | 139.8° | 120.0° |
| H8 | C01 | C02 | H11 | 176.0° | 60.0° |
| H8 | C01 | C02 | H12 | 63.7° | 180.0° |
| H9 | C01 | C02 | H11 | 39.8° | 180.0° |
| H9 | C01 | C02 | H12 | 160.1° | 60.1° |
| H11 | C02 | C01 | CL3 | 72.1° | 59.9° |
| H12 | C02 | C01 | CL3 | 48.1° | 60.0° |
| H15 | C08 | C09 | H17 | 147.6° | 60.0° |
| H15 | C08 | C09 | H18 | 82.7° | 180.0° |
| H15 | C08 | C09 | CL2 | 32.5° | 60.0° |
| H16 | C08 | C09 | H17 | 92.3° | 180.0° |
| H16 | C08 | C09 | H18 | 37.4° | 60.1° |
| H16 | C08 | C09 | CL2 | 152.6° | 60.0° |
| H17 | C09 | H18 | CL2 | 132.6° | 120.0° |
